1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C15H22N2O13 — CID 174741283

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 174741283) has the molecular formula C15H22N2O13 and a molecular weight of 438.34 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• PubChem CID: 174741283
• Molecular Formula: C15H22N2O13
• Molecular Weight: 438.34 g/mol
• Exact Mass: 438.11
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• SMILES: O=CC(O)C(O)C(O)C(O)C(=O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H12N2O6.C6H10O7/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-5,8-11H,(H,12,13)/t4-,6-,7-,8-;/m1./s1
• InChIKey: VIBPTAVFQAFSTD-IAIGYFSYSA-N
• XLogP: -6.14
• TPSA: 260.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	438.34
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 174741283) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=CC(O)C(O)C(O)C(O)C(=O)O.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The InChIKey is VIBPTAVFQAFSTD-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H12N2O6.C6H10O7/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1-5,8-11H,(H,12,13)/t4-,6-,7-,8-;/m1./s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 438.34 g/mol, XLogP of -6.14, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 174741283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).